%nprocshared=12
%mem=23GB
#p scf=xqc opt nosymm scrf=(smd,solvent=acetonitrile) b3lyp/genecp empiricaldispersion=gd3bj freq=noraman cphf=(maxinv=12000,conver=7)

asdasd

2 4
 Fe                 0.19523200    1.31756800    0.13030200
 N                  0.27951400   -0.75966700    0.21213300
 C                 -0.74579600   -1.59766000    0.46537800
 C                  1.51637700   -1.25525300    0.03052600
 C                 -0.57005800   -2.97222500    0.53133200
 H                 -1.71666900   -1.14672000    0.62337900
 C                  1.76615400   -2.62743500    0.07475700
 C                  0.70913700   -3.49758400    0.32519300
 H                 -1.42018800   -3.61229700    0.74090900
 H                  2.77620600   -2.99381400   -0.07881100
 H                  0.87991400   -4.56903000    0.36550200
 N                 -1.80958700    1.24506300    0.04416300
 C                 -2.28221100    0.97637500   -1.19644400
 C                 -2.67267000    1.49319700    1.04602900
 C                 -3.64813100    0.90351500   -1.45193100
 C                 -4.04809300    1.43983800    0.85981100
 H                 -2.23974100    1.74251300    2.00639800
 C                 -4.54428400    1.13017100   -0.40841200
 H                 -3.99330000    0.68160800   -2.45655900
 H                 -4.70961500    1.64261700    1.69486400
 H                 -5.61410700    1.07887100   -0.58587600
 N                  0.83852300    1.18914000    2.06380200
 C                  0.16965700    0.78209000    3.15349200
 C                  2.13923900    1.55213000    2.16845000
 C                  0.76126300    0.75709100    4.41237700
 H                 -0.85331000    0.45998700    3.00252700
 C                  2.79671000    1.54050500    3.39433800
 C                  2.09439700    1.15068200    4.53558400
 H                  0.18503800    0.42627600    5.26969900
 H                  3.84290100    1.82398100    3.44388200
 H                  2.58717800    1.13701800    5.50291400
 N                  2.16177900    1.15853000   -0.21709000
 N                  0.03319700    1.12611000   -1.71432600
 C                  2.80429400    1.94649600    0.87416700
 H                  2.62996400    3.00546800    0.67065600
 H                  3.88240500    1.76387400    0.90419800
 C                  2.63112600   -0.27056400   -0.18555700
 H                  3.15465500   -0.49716400   -1.11863800
 H                  3.36356800   -0.38332400    0.61774600
 C                 -1.23916400    0.77412100   -2.26583900
 H                 -1.42071373    0.65779123   -3.34410453
 C                  1.25145900    1.16492200   -2.48572200
 H                  1.48632600    0.13798100   -2.80871300
 H                  1.10739600    1.76050100   -3.39665200
 C                  2.33344500    1.75643100   -1.58130000
 H                  3.33861200    1.55697900   -1.96326900
 H                  2.19097800    2.83259400   -1.48437200
 O                  0.20305100    2.95184300    0.21804600
 H                 -0.38246104    3.23724625    0.92325564

 C H O N
6-31+g(d)
 ******
Fe     0 
S   1   1.00
      6.4220000              1.0000000        
S   1   1.00
      1.8260000              1.0000000        
S   1   1.00
      0.7135000              1.0000000        
S   1   1.00
      0.1021000              1.0000000        
S   1   1.00
      0.0363000              1.0000000        
P   1   1.00
     19.4800000              1.0000000        
P   1   1.00
      2.3890000              1.0000000        
P   1   1.00
      0.7795000              1.0000000        
P   1   1.00
      0.0740000              1.0000000        
P   1   1.00
      0.0220000              1.0000000        
D   3   1.00
     37.0800000              0.0329000        
     10.1000000              0.1787418        
      3.2200000              0.4487657        
D   1   1.00
      0.9628000              1.0000000        
D   1   1.00
      0.2262000              1.0000000        
F   1   1.00
      2.4620000              1.0000000  
 *****

FE     0
FE-ECP     2     10
d-ul potential
  3
1    392.6149787            -10.0000000        
2     71.1756979            -63.2667518        
2     17.7320281            -10.9613338        
s-ul potential
  5
0    126.0571895              3.0000000        
1    138.1264251             18.1729137        
2     54.2098858            339.1231164        
2      9.2837966            317.1068012        
2      8.6289082           -207.3421649        
p-ul potential
  5
0     83.1759490              5.0000000        
1    106.0559938              5.9535930        
2     42.8284937            294.2665527        
2      8.7701805            154.4244635        
2      8.0397818            -95.3164249  



